17-benzyl-1-(1-hydroxyethyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione

C27H23NO3 — CID 3867198

IUPAC17-benzyl-1-(1-hydroxyethyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
SMILESCC(O)C12c3ccccc3C(c3ccccc31)C1C(=O)N(Cc3ccccc3)C(=O)C12
InChIInChI=1S/C27H23NO3/c1-16(29)27-20-13-7-5-11-18(20)22(19-12-6-8-14-21(19)27)23-24(27)26(31)28(25(23)30)15-17-9-3-2-4-10-17/h2-14,16,22-24,29H,15H2,1H3
InChIKeyKZEKOOLPBSZVKS-UHFFFAOYSA-N
MW409.49 g/mol
LogP3.61
Rot. Bonds3

About 17-benzyl-1-(1-hydroxyethyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione

17-benzyl-1-(1-hydroxyethyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione (PubChem CID 3867198) has the molecular formula C27H23NO3 and a molecular weight of 409.49 g/mol. Its IUPAC name is 17-benzyl-1-(1-hydroxyethyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione.

Molecular Properties

Compound Name17-benzyl-1-(1-hydroxyethyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
PubChem CID3867198
Molecular FormulaC27H23NO3
Molecular Weight409.49 g/mol
Exact Mass409.17
IUPAC Name17-benzyl-1-(1-hydroxyethyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
SMILESCC(O)C12c3ccccc3C(c3ccccc31)C1C(=O)N(Cc3ccccc3)C(=O)C12
InChIInChI=1S/C27H23NO3/c1-16(29)27-20-13-7-5-11-18(20)22(19-12-6-8-14-21(19)27)23-24(27)26(31)28(25(23)30)15-17-9-3-2-4-10-17/h2-14,16,22-24,29H,15H2,1H3
InChIKeyKZEKOOLPBSZVKS-UHFFFAOYSA-N
XLogP3.61
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.49
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 17-benzyl-1-(1-hydroxyethyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 17-benzyl-1-(1-hydroxyethyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione?
The IUPAC name of 17-benzyl-1-(1-hydroxyethyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione (CID 3867198) is 17-benzyl-1-(1-hydroxyethyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione.
What is the SMILES notation for 17-benzyl-1-(1-hydroxyethyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione?
The canonical SMILES for 17-benzyl-1-(1-hydroxyethyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione is CC(O)C12c3ccccc3C(c3ccccc31)C1C(=O)N(Cc3ccccc3)C(=O)C12.
What is the InChIKey of 17-benzyl-1-(1-hydroxyethyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione?
The InChIKey is KZEKOOLPBSZVKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23NO3/c1-16(29)27-20-13-7-5-11-18(20)22(19-12-6-8-14-21(19)27)23-24(27)26(31)28(25(23)30)15-17-9-3-2-4-10-17/h2-14,16,22-24,29H,15H2,1H3.
What are the key properties of 17-benzyl-1-(1-hydroxyethyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione?
17-benzyl-1-(1-hydroxyethyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione has a molecular weight of 409.49 g/mol, XLogP of 3.61, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 17-benzyl-1-(1-hydroxyethyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione is sourced from PubChem (CID 3867198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).